Molecular Dynamics Study of the Microscopic Mechanism of Hydrogen Embrittlement Damage in FeCr Alloys

Hydrogen embrittlement is a common failure phenomenon observed in metallic materials, leading to cracking or fracturing when subjected to stress or load. The study of hydrogen embrittlement holds significant importance as it enhances our understanding of the properties and behavior of metallic materials. In this paper, we conducted molecular dynamics simulations (MD) to assess the mechanical properties of FeCr alloys, with varying numbers of embedded hydrogen atoms, under tensile conditions. By analyzing the simulation results, we delve into the microscopic mechanism through which hydrogen induces embrittlement damage in the material. Our findings demonstrate that the mechanical properties of alloys decline with an increase in hydrogen atoms. Under stressful conditions, hydrogen atoms inside the crystal exhibit varying degrees of embrittlement. As strain intensifies, dislocations tend to manifest at the aggregates of hydrogen atoms, resulting in cavity formation, increased porosity, and ultimately brittle fracture.